[(2R)-1-[4-(3,3-difluoropyrrolidin-1-yl)-2-isocyano-4-methylpent-2-enoyl]piperidin-2-yl]methyl N-[(1R)-2-(4-methylphenyl)-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethyl]carbamate

C37H51BF2N4O5 — CID 153277636

About [(2R)-1-[4-(3,3-difluoropyrrolidin-1-yl)-2-isocyano-4-methylpent-2-enoyl]piperidin-2-yl]methyl N-[(1R)-2-(4-methylphenyl)-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethyl]carbamate

[(2R)-1-[4-(3,3-difluoropyrrolidin-1-yl)-2-isocyano-4-methylpent-2-enoyl]piperidin-2-yl]methyl N-[(1R)-2-(4-methylphenyl)-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethyl]carbamate (PubChem CID 153277636) has the molecular formula C37H51BF2N4O5 and a molecular weight of 680.65 g/mol. Its IUPAC name is [(2R)-1-[4-(3,3-difluoropyrrolidin-1-yl)-2-isocyano-4-methylpent-2-enoyl]piperidin-2-yl]methyl N-[(1R)-2-(4-methylphenyl)-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethyl]carbamate.

Molecular Properties

• Compound Name: [(2R)-1-[4-(3,3-difluoropyrrolidin-1-yl)-2-isocyano-4-methylpent-2-enoyl]piperidin-2-yl]methyl N-[(1R)-2-(4-methylphenyl)-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethyl]carbamate
• PubChem CID: 153277636
• Molecular Formula: C37H51BF2N4O5
• Molecular Weight: 680.65 g/mol
• Exact Mass: 680.39
• IUPAC Name: [(2R)-1-[4-(3,3-difluoropyrrolidin-1-yl)-2-isocyano-4-methylpent-2-enoyl]piperidin-2-yl]methyl N-[(1R)-2-(4-methylphenyl)-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethyl]carbamate
• SMILES: [C-]#[N+]C(=CC(C)(C)N1CCC(F)(F)C1)C(=O)N1CCCC[C@@H]1COC(=O)N[C@@H](Cc1ccc(C)cc1)B1O[C@@H]2C[C@@H]3C[C@@H](C3(C)C)[C@]2(C)O1
• InChI: InChI=1S/C37H51BF2N4O5/c1-24-11-13-25(14-12-24)18-31(38-48-30-20-26-19-29(35(26,4)5)36(30,6)49-38)42-33(46)47-22-27-10-8-9-16-44(27)32(45)28(41-7)21-34(2,3)43-17-15-37(39,40)23-43/h11-14,21,26-27,29-31H,8-10,15-20,22-23H2,1-6H3,(H,42,46)/t26-,27+,29-,30+,31-,36-/m0/s1
• InChIKey: XLCLOKJLHMFLHD-LQXHSTKZSA-N
• XLogP: 6.20
• TPSA: 84.70 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	680.65
LogP ≤ 5	6.20
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-[4-(3,3-difluoropyrrolidin-1-yl)-2-isocyano-4-methylpent-2-enoyl]piperidin-2-yl]methyl N-[(1R)-2-(4-methylphenyl)-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethyl]carbamate?

The IUPAC name of [(2R)-1-[4-(3,3-difluoropyrrolidin-1-yl)-2-isocyano-4-methylpent-2-enoyl]piperidin-2-yl]methyl N-[(1R)-2-(4-methylphenyl)-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethyl]carbamate (CID 153277636) is [(2R)-1-[4-(3,3-difluoropyrrolidin-1-yl)-2-isocyano-4-methylpent-2-enoyl]piperidin-2-yl]methyl N-[(1R)-2-(4-methylphenyl)-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethyl]carbamate.

What is the SMILES notation for [(2R)-1-[4-(3,3-difluoropyrrolidin-1-yl)-2-isocyano-4-methylpent-2-enoyl]piperidin-2-yl]methyl N-[(1R)-2-(4-methylphenyl)-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethyl]carbamate?

The canonical SMILES for [(2R)-1-[4-(3,3-difluoropyrrolidin-1-yl)-2-isocyano-4-methylpent-2-enoyl]piperidin-2-yl]methyl N-[(1R)-2-(4-methylphenyl)-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethyl]carbamate is [C-]#[N+]C(=CC(C)(C)N1CCC(F)(F)C1)C(=O)N1CCCC[C@@H]1COC(=O)N[C@@H](Cc1ccc(C)cc1)B1O[C@@H]2C[C@@H]3C[C@@H](C3(C)C)[C@]2(C)O1.

What is the InChIKey of [(2R)-1-[4-(3,3-difluoropyrrolidin-1-yl)-2-isocyano-4-methylpent-2-enoyl]piperidin-2-yl]methyl N-[(1R)-2-(4-methylphenyl)-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethyl]carbamate?

The InChIKey is XLCLOKJLHMFLHD-LQXHSTKZSA-N. The full InChI is InChI=1S/C37H51BF2N4O5/c1-24-11-13-25(14-12-24)18-31(38-48-30-20-26-19-29(35(26,4)5)36(30,6)49-38)42-33(46)47-22-27-10-8-9-16-44(27)32(45)28(41-7)21-34(2,3)43-17-15-37(39,40)23-43/h11-14,21,26-27,29-31H,8-10,15-20,22-23H2,1-6H3,(H,42,46)/t26-,27+,29-,30+,31-,36-/m0/s1.

What are the key properties of [(2R)-1-[4-(3,3-difluoropyrrolidin-1-yl)-2-isocyano-4-methylpent-2-enoyl]piperidin-2-yl]methyl N-[(1R)-2-(4-methylphenyl)-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethyl]carbamate?

[(2R)-1-[4-(3,3-difluoropyrrolidin-1-yl)-2-isocyano-4-methylpent-2-enoyl]piperidin-2-yl]methyl N-[(1R)-2-(4-methylphenyl)-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethyl]carbamate has a molecular weight of 680.65 g/mol, XLogP of 6.20, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R)-1-[4-(3,3-difluoropyrrolidin-1-yl)-2-isocyano-4-methylpent-2-enoyl]piperidin-2-yl]methyl N-[(1R)-2-(4-methylphenyl)-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethyl]carbamate is sourced from PubChem (CID 153277636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).